11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C10H8N4S2 — CID 13402052

IUPAC11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCSc1nnnc2c1sc1nc(C)ccc12
InChIInChI=1S/C10H8N4S2/c1-5-3-4-6-7-8(16-9(6)11-5)10(15-2)13-14-12-7/h3-4H,1-2H3
InChIKeyVKLUMQAWLRGKNS-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.66
Rot. Bonds1

About 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 13402052) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID13402052
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCSc1nnnc2c1sc1nc(C)ccc12
InChIInChI=1S/C10H8N4S2/c1-5-3-4-6-7-8(16-9(6)11-5)10(15-2)13-14-12-7/h3-4H,1-2H3
InChIKeyVKLUMQAWLRGKNS-UHFFFAOYSA-N
XLogP2.66
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 13402052) is 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CSc1nnnc2c1sc1nc(C)ccc12.
What is the InChIKey of 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is VKLUMQAWLRGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c1-5-3-4-6-7-8(16-9(6)11-5)10(15-2)13-14-12-7/h3-4H,1-2H3.
What are the key properties of 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 248.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-6-methylsulfanyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 13402052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).